6-[2-(1-methylpiperidin-2-yl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 478702
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(=O)c2c(ccn1CCC1N(C)CCCC1)nccc2
• Canonical SMILES: CN1CCCCC1CCn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C16H21N3O/c1-18-10-3-2-5-13(18)7-11-19-12-8-15-14(16(19)20)6-4-9-17-15/h4,6,8-9,12-13H,2-3,5,7,10-11H2,1H3
• InChIKey: WKWLZMYFQCXBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-methylpiperidin-2-yl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[2-(1-methylpiperidin-2-yl)ethyl]-1,6-naphthyridin-5-one
• 别名: 6-[2-(1-methylpiperidin-2-yl)ethyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6971918
• LogD (pH = 7.4): -0.14947656
• Log P: 1.552632
• 摩尔折射率: 80.4252 cm^3
• 极化性: 30.581034 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3